2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile

C15H16N6O4S — CID 120894950

IUPAC2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C15H16N6O4S/c1-19-7-6-18-15(19)13-10-17-5-8-20(13)26(24,25)14-4-2-3-12(21(22)23)11(14)9-16/h2-4,6-7,13,17H,5,8,10H2,1H3
InChIKeyGRFUZNKKOJDTAR-UHFFFAOYSA-N
MW376.40 g/mol
LogP0.54
Rot. Bonds4

About 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile

2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile (PubChem CID 120894950) has the molecular formula C15H16N6O4S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile
PubChem CID120894950
Molecular FormulaC15H16N6O4S
Molecular Weight376.40 g/mol
Exact Mass376.10
IUPAC Name2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C15H16N6O4S/c1-19-7-6-18-15(19)13-10-17-5-8-20(13)26(24,25)14-4-2-3-12(21(22)23)11(14)9-16/h2-4,6-7,13,17H,5,8,10H2,1H3
InChIKeyGRFUZNKKOJDTAR-UHFFFAOYSA-N
XLogP0.54
TPSA134.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894684
3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 120894798
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120895229
1-(3-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895215
5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylisoquinoline;hydrochloride
CID 120894905
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894990
1-(2-chloro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120895074
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(5-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894890
1-(2-chloro-6-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894364

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile (CID 120894950) is 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile is Cn1ccnc1C1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile?
The InChIKey is GRFUZNKKOJDTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4S/c1-19-7-6-18-15(19)13-10-17-5-8-20(13)26(24,25)14-4-2-3-12(21(22)23)11(14)9-16/h2-4,6-7,13,17H,5,8,10H2,1H3.
What are the key properties of 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile?
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile has a molecular weight of 376.40 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-6-nitrobenzonitrile is sourced from PubChem (CID 120894950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).